(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 396199
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O2/c1-15-20(13-23-11-5-4-8-19(23)14-24)22-21(25-15)18-10-9-16-6-2-3-7-17(16)12-18/h2-3,6-7,9-10,12,19,24H,4-5,8,11,13-14H2,1H3
• InChIKey: NQSVELWZOWMDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0564146
• LogD (pH = 7.4): 2.7958007
• Log P: 3.3718455
• 摩尔折射率: 109.5939 cm^3
• 极化性: 40.21244 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.76
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4